- Xiong, Shuoyan; Shoshani, Manar M.; et el. (2022) Mechanistic
studies of P,O-chelated nickel complexes targeting functional polyolefin
synthesis
- Geiger, Franz; Miller, Thomas F.; et el. (2019) Energy
conversion using inorganic nanolayers made from a single
element
- Geiger, Franz and Miller, Thomas F. (2019) Energy
transduction via metal nanofilms
- Geiger, Franz; Miller, Thomas F.; et el. (2019) Nanolayers
from earth-abundant elements for renewable energy applications
- Lee, Sebastian James Rice; Ding, Feizhi; et el. (2019) Analytical
nuclear gradients for projection-based wavefunction-in-DFT
embedding
- Welborn, Matthew; Manby, Frederick R.; et el. (2019) Balancing
the description of subsystems in wavefunction-in-DFT and DFT-in-lower
embedding
- Miller, Thomas F. (2019) DFT-based
embedding theories: Wavefunction-embedding, dynamics, excited states,
and applications
- Miller, Thomas F. (2019) Electron
transfer in the solid-electrolyte interphase
- Welborn, Matthew; Cheng, Lixue; et el. (2019) Transferability
in machine-learning for electronic structure via the molecular orbital
basis
- Miller, Thomas F. (2018) DFT-based
embedding theories: Wavefunction-embedding, dynamics, excited states,
and applications
- Miller, Thomas (2018) Including
nuclear quantum effects in mixed-quantum classical non-adiabatic
dynamics
- Miller, Thomas (2018) Understanding
and improving membrane protein expression in cells
- Ding, Feizhi; Manby, Frederick; et el. (2018) Embedded
mean-field theory for high-efficiency electronic structure
- Welborn, Matthew and Miller, Thomas F. (2018) Even-handed
active space selection in projection-based wavefunction-in-DFT
embedding
- Niesen, Michiel J. M. and Miller, Thomas (2018) Forces
on nascent polypeptides during membrane insertion and translocation via
the Sec translocon
- Kretchmer, Joshua and Miller, Thomas (2017) Direct
simulation of non-adiabatic dynamics in large-scale enzymatic
systems
- Webb, Michael; Savoie, Brett; et el. (2016) Chemically
specific dynamic bond percolation model for computational screening of
polymer electrolytes
- Van Lehn, Reid; Zhang, Bin; et el. (2016) Determinants
of membrane protein integration mediated by the Sec translocon
- Wang, Connie and Miller, Thomas (2016) Modeling
of lithium deposition and dissolution during battery cycling
- Welsch, Ralph; Althorpe, Stuart; et el. (2016) Non-equilibrium
ring-polymer molecular dynamics
- Webb, Michael and Miller, Thomas (2016) Path-integral
methods for clumped and position-specific isotope studies
- Savoie, Brett M. and Miller, Thomas F. (2016) Scalable
models of ion transport for electrolyte materials discovery
- Niesen, Michiel J. M.; Marshall, Stephen S.; et el. (2016) Sequence-level
prediction and control of the production of a membrane protein
- Webb, Michael A.; Savoie, Brett M.; et el. (2016) Systematic
computational and experimental investigation of lithium-ion transport
mechanisms in polymer electrolytes
- Webb, Michael A.; Savoie, Brett M.; et el. (2015) Design
of next-generation polymer electrolytes: A site network model for ion
transport from mechanistic insight
- Lee, Joonho; Miyamoto, Kaito; et el. (2015) Embedded
mean-field theory: Toward a large-scale ab-initio molecular
dynamics
- Savoie, Brett M. and Miller, Thomas F. (2015) Loosening
the grip of polymer electrolytes: How the asymmetry of ion diffusion in
conventional polyethers reveals a new design paradigm
- Miller, Thomas F. (2015) New
approaches to simulating biological and molecular catalysts
- Miller, Thomas F. (2014) Accurate
and systematically improvable density functional theory embedding for
correlated wavefunctions
- Huo, Pengfei; Uyeda, Christopher; et el. (2014) Intra-molecular
proton transfer and hydrogen evolution mechanism in cobalt
catalysts
- Miller, Thomas F. (2014) Multi-scale
simulation of electrode interfaces
- Goodpaster, Jason D.; Barnes, Taylor A.; et el. (2014) Accurate
and robust wavefunction embedding methodologies
- Miller, Thomas F. (2013) Exactly
embedded density functional theory for modeling chemical
reactions
- Miller, Thomas F. (2013) Modeling
the dynamics and regulation of Sec-facilitated protein translocation and
membrane integration
- Miller, Thomas F. (2013) Quantum
dynamics from classical trajectories: New approaches to simulating
biological and molecular photocatalysts
- Miller, Thomas F. (2012) Direct
simulation of electron transfer and proton-coupled electron transfer
dynamics in the condensed-phase